SCS-C002126

Penicopeptide D

Pathway: Alkaloids Superclass: Anthranilic acid alkaloids Class: Quinoline alkaloids

Chemical Structure

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Source Information

Penicillium sp. SCSIO 41035 (soft coral-derived fungus)

Original source name: Penicillium sp. SCSIO41035

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species NA

Zhongsha Islands

DOI: 10.3390/md23100377 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

616.2 Da

Threshold ≤ 500

ALogP

2.69

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C36H32N4O6

Molecular Weight:

616.2300 Da

SMILES:

COc1ccc(/C=c2/c(=O)[nH]c3ccccc3c(=O)n(C)/c(=C/c3ccc(OC)cc3)c(=O)[nH]c3ccccc3c(=O)n2C)cc1

InChIKey:

                        GCZRCDRGPLOEHT-MXEGIGMXSA-N
                        
                    

InChI:

InChI=1S/C36H32N4O6/c1-39-31(21-23-13-17-25(45-3)18-14-23)33(41)37-30-12-8-6-10-28(30)36(44)40(2)32(22-24-15-19-26(46-4)20-16-24)34(42)38-29-11-7-5-9-27(29)35(39)43/h5-22H,1-4H3,(H,37,41)(H,38,42)/b31-21-,32-22+

Calculated Properties

ALogP:

2.691 lipophilicity

TPSA:

128.18 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (5 aromatic)

Chiral Centers:

Fsp³:

0.1111 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002126

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Anthranilic acid alkaloids

NPClassifier Class:

Quinoline alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antiviral	inhibition_percent	Neuraminidase	58.67 ± 3.51 %	10.3390/md23100377 Marine Drugs

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